[(1S,2R)-2-[(1-benzylpyrrol-3-yl)methylamino]cycloheptyl]methanol

C20H28N2O — CID 99616046

IUPAC[(1S,2R)-2-[(1-benzylpyrrol-3-yl)methylamino]cycloheptyl]methanol
SMILESOC[C@H]1CCCCC[C@H]1NCc1ccn(Cc2ccccc2)c1
InChIInChI=1S/C20H28N2O/c23-16-19-9-5-2-6-10-20(19)21-13-18-11-12-22(15-18)14-17-7-3-1-4-8-17/h1,3-4,7-8,11-12,15,19-21,23H,2,5-6,9-10,13-14,16H2/t19-,20-/m1/s1
InChIKeyKZPDRXAOTNZSII-WOJBJXKFSA-N
MW312.46 g/mol
LogP3.57
Rot. Bonds6

About [(1S,2R)-2-[(1-benzylpyrrol-3-yl)methylamino]cycloheptyl]methanol

[(1S,2R)-2-[(1-benzylpyrrol-3-yl)methylamino]cycloheptyl]methanol (PubChem CID 99616046) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is [(1S,2R)-2-[(1-benzylpyrrol-3-yl)methylamino]cycloheptyl]methanol.

Molecular Properties

Compound Name[(1S,2R)-2-[(1-benzylpyrrol-3-yl)methylamino]cycloheptyl]methanol
PubChem CID99616046
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name[(1S,2R)-2-[(1-benzylpyrrol-3-yl)methylamino]cycloheptyl]methanol
SMILESOC[C@H]1CCCCC[C@H]1NCc1ccn(Cc2ccccc2)c1
InChIInChI=1S/C20H28N2O/c23-16-19-9-5-2-6-10-20(19)21-13-18-11-12-22(15-18)14-17-7-3-1-4-8-17/h1,3-4,7-8,11-12,15,19-21,23H,2,5-6,9-10,13-14,16H2/t19-,20-/m1/s1
InChIKeyKZPDRXAOTNZSII-WOJBJXKFSA-N
XLogP3.57
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(1S,2R)-2-[(1-benzylpyrrol-3-yl)methylamino]cycloheptyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-phenylethylamino)cyclopentyl]methanol
CID 104864522
[2-(furan-3-ylmethylamino)cycloheptyl]methanol
CID 115691389
3-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]benzoic acid
CID 106362458
[2-(pyridin-3-ylmethylamino)cyclohexyl]methanol
CID 111440219
[2-[(2-aminophenyl)methylamino]cyclopentyl]methanol
CID 106359504
[2-[(4-cyclopropylphenyl)methylamino]cyclopentyl]methanol
CID 106359397
N-benzyl-2-ethylcyclohexan-1-amine
CID 43434056
cis-(1S,2R)-2-(benzylamino)cyclooctan-1-ol
CID 129411683
3-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]benzene-1,2-diol
CID 113357915
[2-[(3,4-dibromophenyl)methylamino]cyclohexyl]methanol
CID 113255328
[2-[(1-benzylpyrrolidin-3-yl)amino]cyclopentyl]methanol
CID 103709861
[2-[(3,5-difluorophenyl)methylamino]cyclopentyl]methanol
CID 113338463

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[(1-benzylpyrrol-3-yl)methylamino]cycloheptyl]methanol?
The IUPAC name of [(1S,2R)-2-[(1-benzylpyrrol-3-yl)methylamino]cycloheptyl]methanol (CID 99616046) is [(1S,2R)-2-[(1-benzylpyrrol-3-yl)methylamino]cycloheptyl]methanol.
What is the SMILES notation for [(1S,2R)-2-[(1-benzylpyrrol-3-yl)methylamino]cycloheptyl]methanol?
The canonical SMILES for [(1S,2R)-2-[(1-benzylpyrrol-3-yl)methylamino]cycloheptyl]methanol is OC[C@H]1CCCCC[C@H]1NCc1ccn(Cc2ccccc2)c1.
What is the InChIKey of [(1S,2R)-2-[(1-benzylpyrrol-3-yl)methylamino]cycloheptyl]methanol?
The InChIKey is KZPDRXAOTNZSII-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H28N2O/c23-16-19-9-5-2-6-10-20(19)21-13-18-11-12-22(15-18)14-17-7-3-1-4-8-17/h1,3-4,7-8,11-12,15,19-21,23H,2,5-6,9-10,13-14,16H2/t19-,20-/m1/s1.
What are the key properties of [(1S,2R)-2-[(1-benzylpyrrol-3-yl)methylamino]cycloheptyl]methanol?
[(1S,2R)-2-[(1-benzylpyrrol-3-yl)methylamino]cycloheptyl]methanol has a molecular weight of 312.46 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[(1-benzylpyrrol-3-yl)methylamino]cycloheptyl]methanol is sourced from PubChem (CID 99616046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).